MMsINC Database Search


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MMsINC code: MMs02658549

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(C)c1c(C)c([nH]c1C)-c1ccccc1

InChI:

InChI=1/C14H15NO/c1-9-13(11(3)16)10(2)15-14(9)12-7-5-4-6-8-12/h4-8,15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9704 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.00941	SlogP: 3.50114	Reactive groups: 0

Topological Properties
Globularity: 0.0670841	Sterimol/B1: 2.1367	Sterimol/B2: 2.73141	Sterimol/B3: 3.60396
Sterimol/B4: 6.84326	Sterimol/L: 13.4045

Surface and Volume Properties
Accessible surface: 444.23	Positive charged surface: 251.775	Negative charged surface: 192.455	Volume: 224.75
Hydrophobic surface: 381.66	Hydrophilic surface: 62.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.